ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

• ChemBase编号: 684223
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(nc2c(c1c1cnc(nc1)NCC(=O)OCC)CCCC2)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C18H20N6O2/c1-2-26-15(25)10-23-18-21-8-11(9-22-18)16-12-5-3-4-6-14(12)24-17(20)13(16)7-19/h8-9H,2-6,10H2,1H3,(H2,20,24)(H,21,22,23)
• InChIKey: SLOUQCIMOGBVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate
• IUPAC传统名: ethyl 2-{[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate
• 别名: ethyl {[5-(2-amino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)pyrimidin-2-yl]amino}acetate

理论计算性质

JChem

• Acid pKa: 16.198116
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.550242
• LogD (pH = 7.4): 1.5592201
• Log P: 1.5593358
• 摩尔折射率: 99.2376 cm^3
• 极化性: 37.32069 Å^3
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.72
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 6